PM7 Accuracy

ethyl-(e)-2-butenoate   1105 Ethyl-(E)-2-butenoate

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    #  Species Formula
  1095 p-BenzoquinoneC6H4O2
  1096 p-Benzoquinone (Geo)C6H4O2
  1097 1,2-BenzenediolC6H6O2
  1098 HydroquinoneC6H6O2
  1099 ResorcinolC6H6O2
  1100 1,3-CyclohexanedioneC6H8O2
  1101 1,4-CyclohexanedioneC6H8O2
  1102 2,4-HexanedioneC6H10O2
  1103 2-OxepanoneC6H10O2
  1104 3-Methyl-2,4-pentandioneC6H10O2
  1105 Ethyl-(E)-2-butenoate C6H10O2
  1106 1,1-Dimethoxy-2-buteneC6H12O2
  1107 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1108 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1109 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1110 Ethyl butanoateC6H12O2
  1111 Hexanoic acidC6H12O2
  1112 Methyl 2-methylbutanoateC6H12O2
  1113 Methyl 2,2-dimethyl-propanoateC6H12O2
  1114 Methyl 3-methylbutanoateC6H12O2
  1115 Methyl pentanoateC6H12O2


DHf: -89.8 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Ethyl-(E)-2-butenoate
 H=-89.8 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52055267  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.43602846  1  104.0595010  1    0.0000000  0     2     1     0
  C     1.35678075  1  115.9897090  1 -179.7795969  1     3     2     1
  O     1.20862586  1  121.9076635  1    0.0068890  1     4     3     2
  C     1.46602804  1  110.3325451  1  179.9880349  1     4     3     5
  C     1.33937790  1  119.9230054  1 -179.8356446  1     6     4     3
  C     1.48394031  1  123.1537802  1  179.9886554  1     7     6     4
  H     1.09793322  1  111.2264878  1   59.8840136  1     1     2     3
  H     1.09801823  1  111.2210160  1 -119.0326702  1     1     2     9
  H     1.09538989  1  111.1425092  1 -120.4648883  1     1     2    10
  H     1.10415073  1  112.9739873  1 -117.5536094  1     2     1     3
  H     1.10402410  1  113.0535249  1 -124.9173934  1     2     1    12
  H     1.08821428  1  116.2350000  1  179.9956429  1     6     4     7
  H     1.09704549  1  121.2573498  1 -179.9927689  1     7     6     8
  H     1.10193729  1  111.1271383  1 -120.3809455  1     8     7     6
  H     1.09934367  1  113.3393213  1  120.5908617  1     8     7    16
  H     1.10192699  1  111.1466592  1  120.6091641  1     8     7    17